2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate

C13H21N3O6 — CID 13376622

IUPAC2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate
SMILESCC(C)NCC(O)COc1cccc(OCCO[N+](=O)[O-])n1
InChIInChI=1S/C13H21N3O6/c1-10(2)14-8-11(17)9-21-13-5-3-4-12(15-13)20-6-7-22-16(18)19/h3-5,10-11,14,17H,6-9H2,1-2H3
InChIKeyPTCUSAYFCREEOG-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.41
Rot. Bonds11

About 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate

2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate (PubChem CID 13376622) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate.

Molecular Properties

Compound Name2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate
PubChem CID13376622
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate
SMILESCC(C)NCC(O)COc1cccc(OCCO[N+](=O)[O-])n1
InChIInChI=1S/C13H21N3O6/c1-10(2)14-8-11(17)9-21-13-5-3-4-12(15-13)20-6-7-22-16(18)19/h3-5,10-11,14,17H,6-9H2,1-2H3
InChIKeyPTCUSAYFCREEOG-UHFFFAOYSA-N
XLogP0.41
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
CID 13376602
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
CID 70353614
4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate
CID 70462566
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-(6-chloropyridazin-3-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 10014778
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487699
(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487700

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate?
The IUPAC name of 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate (CID 13376622) is 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate.
What is the SMILES notation for 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate?
The canonical SMILES for 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate is CC(C)NCC(O)COc1cccc(OCCO[N+](=O)[O-])n1.
What is the InChIKey of 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate?
The InChIKey is PTCUSAYFCREEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-10(2)14-8-11(17)9-21-13-5-3-4-12(15-13)20-6-7-22-16(18)19/h3-5,10-11,14,17H,6-9H2,1-2H3.
What are the key properties of 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate?
2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate has a molecular weight of 315.33 g/mol, XLogP of 0.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2-pyridinyl]oxy]ethyl nitrate is sourced from PubChem (CID 13376622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).